9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 517635
• Molecular Formular: C21H32N2O2S
• Molecular Mass: 376.55598
• Monoisotopic Mass: 376.21844927
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)SC1CCCCC1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C21H32N2O2S/c1-22-16-21(10-9-19(22)24)11-13-23(14-12-21)15-17-7-8-20(25-17)26-18-5-3-2-4-6-18/h7-8,18H,2-6,9-16H2,1H3
• InChIKey: NNAJLTITWCRLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[5-(cyclohexylthio)-2-furyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.55972326
• LogD (pH = 7.4): 2.3335621
• Log P: 3.1686554
• Molar Refractivity: 107.2785 cm^3
• Polarizability: 42.10898 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -5.33
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4